1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 524002
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1cc(F)ccc1C)C
• InChI: InChI=1S/C18H26FN3O2/c1-13-4-6-16(19)10-15(13)11-20-18(24)14-5-7-17(23)22(12-14)9-8-21(2)3/h4,6,10,14H,5,7-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: KJZARTUIRVILFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-(5-fluoro-2-methylbenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.236244 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.0135145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5714139
• LogD (pH = 7.4): 0.18390006
• Log P: 1.2832618
• Molar Refractivity: 92.4497 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -1.74